tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate

C25H31FN4O5S — CID 71545698

IUPACtert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIInChI=1S/C25H31FN4O5S/c1-14-22(27-13-28-23(14)34-21-7-6-19(12-20(21)26)36(5,32)33)29-15-8-17-10-16(29)11-18(9-15)30(17)24(31)35-25(2,3)4/h6-7,12-13,15-18H,8-11H2,1-5H3
InChIKeyPIBUAWQVXIVQAS-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate

tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (PubChem CID 71545698) has the molecular formula C25H31FN4O5S and a molecular weight of 518.61 g/mol. Its IUPAC name is tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
PubChem CID71545698
Molecular FormulaC25H31FN4O5S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC Nametert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C
InChIInChI=1S/C25H31FN4O5S/c1-14-22(27-13-28-23(14)34-21-7-6-19(12-20(21)26)36(5,32)33)29-15-8-17-10-16(29)11-18(9-15)30(17)24(31)35-25(2,3)4/h6-7,12-13,15-18H,8-11H2,1-5H3
InChIKeyPIBUAWQVXIVQAS-UHFFFAOYSA-N
XLogP4.24
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate with MolForge

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Related Compounds

4-[6-(2-Fluoro-4-methanesulfonyl-phenoxy)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester
CID 11503692
Isopropyl 4-(6-(2-fluoro-4-(methylsulfonyl)phenoxy)pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 54584625
Propan-2-yl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545699
(1-Methylcyclopropyl) 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545700
Tert-butyl 6-[6-(4-cyano-2-fluorophenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71546853
4-[5-ethyl-6-(2-fluoro-4-methanesulfonyl-phenoxy)-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 11213815
Propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701235
Propan-2-yl 8-[5-fluoro-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 46835956
(1-Methylcyclopropyl) 8-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 46835980
(1-Methylcyclopropyl) 3-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 46836063
Propan-2-yl 4-[2-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57571107
3-[4-[6-(2-Fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropane-1-sulfinic acid
CID 58254533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The IUPAC name of tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (CID 71545698) is tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The InChIKey is PIBUAWQVXIVQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5S/c1-14-22(27-13-28-23(14)34-21-7-6-19(12-20(21)26)36(5,32)33)29-15-8-17-10-16(29)11-18(9-15)30(17)24(31)35-25(2,3)4/h6-7,12-13,15-18H,8-11H2,1-5H3.
What are the key properties of tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate is sourced from PubChem (CID 71545698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).